2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde

• ChemBase ID: 57185
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc2c(c1)NC(=O)C2C=O
• Canonical SMILES: O=CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C9H7NO2/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,7H,(H,10,12)
• InChIKey: NEWVVIDKMOJCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-oxo-1,3-dihydroindole-3-carbaldehyde
• Synonyms: 2-Oxoindoline-3-carbaldehyde

Database IDs

• CAS Number: 78610-70-5
• MDL Number: MFCD00463399
• PubChem SID: 162061948
• PubChem CID: 313655

CALCULATED PROPERTIES

• Molar Refractivity: 44.9512 cm^3
• Polarizability: 16.3991 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.0283985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5355184
• LogD (pH = 7.4): -0.7351532
• Log P: 0.64811283

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds